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CAS 179617-08-4 5-BROMO-1,3-DIFLUORO-2-METHYLBENZENE molecular structure lightbox
CAS RN: 179617-08-4

5-BROMO-1,3-DIFLUORO-2-METHYLBENZENE

Product Availability

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4 package records3 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20260621 1g In stock Inquiry
Batchno.20260212 200mg Out of stock Inquiry
Batchno.20250419 25g In stock Inquiry
Batchno.20251121 5g In stock Inquiry
  • Product code: SSC-080027
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 25g
  • Available purity: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 179617-08-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ＞97% 0 Out of Stock Hong Kong Inquiry

179617-08-4 / 5-bromo-1,3-difluoro-2-methylbenzene

Standard CAS: 179617-08-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
179617-08-4
Multi CAS
No
Molecular Formula
C7H5BrF2
Molecular Weight
207.010000
Exact Mass
205.954270
SMILES
CC1=C(C=C(C=C1F)Br)F
InChI
InChI=1S/C7H5BrF2/c1-4-6(9)2-5(8)3-7(4)10/h2-3H,1H3
InChIKey
NGINOAWMGMGBPJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.14
H-bond acceptors
2
Molar refractivity
38.8
TPSA
0.0000

LogP / Solubility

WLOGP
3.04
MLOGP
2.67
XLogP3
3.2
Consensus LogP
2.97
Log S (ESOL)
-3.48
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.45
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.53
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.83

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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